Molecule

ID:44253

General Information
Structure
Molecular Formula
C₁₇H₁₅Cl₂N₃OS
Molecular Mass
380.2915
Exact Mass
379.03128848
Charge
0
InChI
InChI=1S/C17H15Cl2N3OS/c18-12-8-9-15(14(19)11-12)23-10-4-7-16-20-21-17(24)22(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,21,24)
InChIKey
LDODEJBUSOBVJX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)OCCCc1nnc(n1c1ccccc1)S
Isomeric Smiles
n1(c(nnc1CCCOc1c(cc(cc1)Cl)Cl)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.4125032
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.187266
LogD (pH = 7.4)
3.9094644
Log P
4.1926
Molar Refractivity
111.1725
Polarizability
39.073803
Polar Surface Area
39.94
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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